tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate

C19H24BrFN4O2 — CID 175149614

IUPACtert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c(N)cnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-6-4-5-11(10-25)24-17-12-7-13(20)14(21)8-16(12)23-9-15(17)22/h7-9,11H,4-6,10,22H2,1-3H3,(H,23,24)
InChIKeyFQAVAYZOTWXCIA-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 175149614) has the molecular formula C19H24BrFN4O2 and a molecular weight of 439.33 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID175149614
Molecular FormulaC19H24BrFN4O2
Molecular Weight439.33 g/mol
Exact Mass438.11
IUPAC Nametert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c(N)cnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-6-4-5-11(10-25)24-17-12-7-13(20)14(21)8-16(12)23-9-15(17)22/h7-9,11H,4-6,10,22H2,1-3H3,(H,23,24)
InChIKeyFQAVAYZOTWXCIA-UHFFFAOYSA-N
XLogP4.53
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate (CID 175149614) is tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2c(N)cnc3cc(F)c(Br)cc23)C1.
What is the InChIKey of tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is FQAVAYZOTWXCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O2/c1-19(2,3)27-18(26)25-6-4-5-11(10-25)24-17-12-7-13(20)14(21)8-16(12)23-9-15(17)22/h7-9,11H,4-6,10,22H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 175149614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).